3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.7879 -5.6701 -2.3277 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 3.4336 -0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 0.4979 2.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 -1.6669 2.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 1.6455 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5481 2.0051 -0.5673 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8787 0.1510 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 1.5532 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 2.2030 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 0.7360 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -0.7510 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 -0.3542 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 1.9755 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 0.3417 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0949 2.5336 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 2.3820 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2010 -2.1198 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -2.5398 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 0.3014 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.5879 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 0.7762 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -0.4755 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 3.0431 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 2.8914 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 -3.0585 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -0.5102 -2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 3.2221 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 -3.8998 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6004 -0.8980 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 -4.4126 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 -4.8333 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 -0.0903 4.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 2.1876 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 1.6183 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -0.4032 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 2.6241 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 2.3984 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 2.1141 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 3.7094 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 0.5510 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 1.9203 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 0.4861 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 -0.7909 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 3.2998 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 3.0244 -3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.7231 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 -0.8404 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2952 3.6171 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 -4.2546 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -1.5299 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 -5.8848 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 0.7124 4.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 -0.7856 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 -0.5880 4.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 6 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 17 2 0 0 0 0
11 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 24 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
18 28 1 0 0 0 0
19 26 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 29 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 30 2 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-bromo-2-methoxyquinolin-3-yl)-1-naphthalen-1-yl-2-phenylethanol
4.2 InChl
InChI=1S/C28H22BrNO2/c1-32-28-24(17-20-16-21(29)14-15-25(20)30-28)26(19-9-3-2-4-10-19)27(31)23-13-7-11-18-8-5-6-12-22(18)23/h2-17,26-27,31H,1H3
4.3 InChlKey
BDFILYYATTXFLA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(C4=CC=CC5=CC=CC=C54)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
